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Showing NP-Card for 2,6-dimethylocta-1,3,5,7-tetraene (NP0281064)

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Record Information
Version2.0
Created at2022-09-09 07:11:26 UTC
Updated at2022-09-09 07:11:27 UTC
NP-MRD IDNP0281064
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,6-dimethylocta-1,3,5,7-tetraene
Description2,6-Dimethyl-1,3,5,7-octatetraene belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds. 2,6-Dimethyl-1,3,5,7-octatetraene is possibly neutral. 2,6-dimethylocta-1,3,5,7-tetraene is found in Aster bellidiastrum, Mosla chinensis and Jacobaea vulgaris. An alkatetraene that is 1,3,5,7-octatetraene substituted by methyl groups at positions 2 and 6 respectively.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0281064 (2,6-dimethylocta-1,3,5,7-tetraene)


  Mrv1533004161506172D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for NP0281064 (2,6-dimethylocta-1,3,5,7-tetraene)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.3803    1.9261   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.9230   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    0.2876   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -0.7113    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -0.2924    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    0.0128    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.6332    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.5241    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -1.2304    1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.3910    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    2.3008   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    2.2924   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052    0.6830   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    0.0877    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4386   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -0.9132    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -1.0782    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    0.7454   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -1.3716    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -1.9185    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -1.4078    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.4492    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    0.3904    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    0.0298   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  2  3
 10 22  1  0
 10 23  1  0
 10 24  1  0
  9 20  1  0
  9 21  1  0
  7 19  1  0
  6 18  1  0
  5 17  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  2 13  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0281064 (2,6-dimethylocta-1,3,5,7-tetraene)


  Mrv1533004161506172D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0281064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C=CC=C(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3

> <INCHI_KEY>
HPZWSJQQCJZBBG-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.222

> <EXACT_MASS>
134.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.176346099791406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylocta-1,3,5,7-tetraene

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.1751784799999996

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
49.495599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylocta-1,3,5,7-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0281064 (2,6-dimethylocta-1,3,5,7-tetraene)

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PDB for NP0281064 (2,6-dimethylocta-1,3,5,7-tetraene)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0281064 (2,6-dimethylocta-1,3,5,7-tetraene)
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SMILES for NP0281064 (2,6-dimethylocta-1,3,5,7-tetraene)
CC(=C)C=CC=C(C)C=C
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INCHI for NP0281064 (2,6-dimethylocta-1,3,5,7-tetraene)
InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14
Average Mass134.2220 Da
Monoisotopic Mass134.10955 Da
IUPAC Name2,6-dimethylocta-1,3,5,7-tetraene
Traditional Name2,6-dimethylocta-1,3,5,7-tetraene
CAS Registry NumberNot Available
SMILES
CC(=C)C=CC=C(C)C=C
InChI Identifier
InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3
InChI KeyHPZWSJQQCJZBBG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aster bellidiastrumLOTUS Database
Mosla chinensisLOTUS Database
Senecio jacobaeaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentAlkatetraenes  
Alternative Parents
Substituents
  • Alkatetraene
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.05ALOGPS
logP3.18ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.5 m³·mol⁻¹ChemAxon
Polarizability17.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID87600  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]